6-fluoro-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 578526
• Molecular Formular: C20H16F2N2O2
• Molecular Mass: 354.3500464
• Monoisotopic Mass: 354.1179842
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C20H16F2N2O2/c21-13-5-6-18-15(9-13)16(10-19(25)23-18)20(26)24-8-7-12(11-24)14-3-1-2-4-17(14)22/h1-6,9-10,12H,7-8,11H2,(H,23,25)
• InChIKey: ZGXUAEITLJSKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9186168
• LogD (pH = 7.4): 2.918617
• Log P: 2.9186172
• Molar Refractivity: 95.4344 cm^3
• Polarizability: 34.793507 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -4.32
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2